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NCID-ZINC05551997

 MMsINC code: MMs02474490
Type: Neutral
Formula: C9H14N8OS3
SMILES:   s1cc(nc1N=C(N)N)CSCCNC1=NS(=O)N=C1N
InChI:   InChI=1/C9H14N8OS3/c10-6-7(17-21(18)16-6)13-1-2-19-3-5-4-20-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.464 g/mol  logS: -3.59867  SlogP: -0.5148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043897  Sterimol/B1: 2.11887  Sterimol/B2: 2.46912  Sterimol/B3: 4.55334
  Sterimol/B4: 6.77966  Sterimol/L: 17.8005 
 
 Surface and Volume Properties
  Accessible surface: 579.031  Positive charged surface: 357.583  Negative charged surface: 221.448  Volume: 279
  Hydrophobic surface: 181.514  Hydrophilic surface: 397.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02474491
NCID-ZINC05551997